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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2F6 (hexafluoroethane)
1A1g D3D
1910171554
InChI=1S/C2F6/c3-1(4,5)2(6,7)8 INChIKey=WMIYKQLTONQJES-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7762 |
|
0.7762 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7762 |
|
-0.7762 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.2683 |
1.2344 |
|
1.2344 |
-0.1144 |
1.2631 |
| F4 |
-1.0984 |
-0.6342 |
1.2344 |
|
1.2344 |
-1.0367 |
-0.7306 |
| F5 |
1.0984 |
-0.6342 |
1.2344 |
|
1.2344 |
1.1511 |
-0.5325 |
| F6 |
0.0000 |
-1.2683 |
-1.2344 |
|
-1.2344 |
0.1144 |
-1.2631 |
| F7 |
-1.0984 |
0.6342 |
-1.2344 |
|
-1.2344 |
-1.1511 |
0.5325 |
| F8 |
1.0984 |
0.6342 |
-1.2344 |
|
-1.2344 |
1.0367 |
0.7306 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5524 |
1.3485 |
1.3485 |
1.3485 |
2.3772 |
2.3772 |
2.3772 |
| C2 |
1.5524 |
| 2.3772 |
2.3772 |
2.3772 |
1.3485 |
1.3485 |
1.3485 |
| F3 |
1.3485 |
2.3772 |
| 2.1968 |
2.1968 |
3.5397 |
2.7755 |
2.7755 |
| F4 |
1.3485 |
2.3772 |
2.1968 |
| 2.1968 |
2.7755 |
2.7755 |
3.5397 |
| F5 |
1.3485 |
2.3772 |
2.1968 |
2.1968 |
| 2.7755 |
3.5397 |
2.7755 |
| F6 |
2.3772 |
1.3485 |
3.5397 |
2.7755 |
2.7755 |
| 2.1968 |
2.1968 |
| F7 |
2.3772 |
1.3485 |
2.7755 |
2.7755 |
3.5397 |
2.1968 |
| 2.1968 |
| F8 |
2.3772 |
1.3485 |
2.7755 |
3.5397 |
2.7755 |
2.1968 |
2.1968 |
|
Maximum atom distance is 3.5397Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.862 |
|
C1 |
C2 |
F7 |
109.862 |
|
C1 |
C2 |
F8 |
109.862 |
|
C2 |
C1 |
F3 |
109.862 |
|
C2 |
C1 |
F4 |
109.862 |
|
C2 |
C1 |
F5 |
109.862 |
|
F3 |
C1 |
F4 |
109.078 |
|
F3 |
C1 |
F5 |
109.078 |
|
F4 |
C1 |
F5 |
109.078 |
|
F6 |
C2 |
F7 |
109.078 |
|
F6 |
C2 |
F8 |
109.078 |
|
F7 |
C2 |
F8 |
109.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.